(2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide

C29H33N3O2 — CID 11676872

About (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide

(2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide (PubChem CID 11676872) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide
• PubChem CID: 11676872
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide
• SMILES: CC(C)[C@H](N)C(=O)NN1C(=O)C(CCCCc2ccccc2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H33N3O2/c1-20(2)27(30)28(33)31-32-26-19-11-10-17-24(26)22-15-8-9-16-23(22)25(29(32)34)18-7-6-14-21-12-4-3-5-13-21/h3-5,8-13,15-17,19-20,25,27H,6-7,14,18,30H2,1-2H3,(H,31,33)/t25?,27-/m0/s1
• InChIKey: UGYWFYRDYDKSKA-GPNIZQGCSA-N
• XLogP: 5.21
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide?

The IUPAC name of (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide (CID 11676872) is (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide.

What is the SMILES notation for (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide?

The canonical SMILES for (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide is CC(C)[C@H](N)C(=O)NN1C(=O)C(CCCCc2ccccc2)c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide?

The InChIKey is UGYWFYRDYDKSKA-GPNIZQGCSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-20(2)27(30)28(33)31-32-26-19-11-10-17-24(26)22-15-8-9-16-23(22)25(29(32)34)18-7-6-14-21-12-4-3-5-13-21/h3-5,8-13,15-17,19-20,25,27H,6-7,14,18,30H2,1-2H3,(H,31,33)/t25?,27-/m0/s1.

What are the key properties of (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide?

(2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide has a molecular weight of 455.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide is sourced from PubChem (CID 11676872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).